GENERAL INFO

Title: 000155021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -856.580141015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3576 0.7400 1.0883 1.8908

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6030 -128.2980 -131.9785 -3.1656 -4.9987 -0.3491

JOB |

Energies

Energy Value Units
SCF Done: -856.580139219 Eh
Zero-point correction 0.499308 Eh
Thermal correction to Energy 0.519933 Eh
Thermal correction to Enthalpy 0.520877 Eh
Thermal correction to Gibbs Free Energy 0.452607 Eh
Sum of electronic and zero-point Energies -856.080831 Eh
Sum of electronic and thermal Energies -856.060206 Eh
Sum of electronic and thermal Enthalpies -856.059262 Eh
Sum of electronic and thermal Free Energies -856.127532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3547 -0.7804 -1.0632 1.8907

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4817 -128.3511 -131.9628 3.3474 4.8593 -0.4994

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